3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
64 67 0 0 0 0 0 0 0999 V2000
9.3928 -1.0505 1.3482 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.0009 1.8649 -1.0134 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4891 0.4021 -2.5185 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9555 -0.0500 -0.6889 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6941 -1.7231 -2.1012 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8571 0.5457 -0.4663 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8844 0.5902 0.7348 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2454 -0.3552 -1.5623 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4353 0.8893 0.3299 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7918 0.0038 -1.8928 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4419 0.2248 -1.0223 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3669 -0.3601 0.0610 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9157 -0.1527 -0.1877 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2587 0.1414 -0.0058 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7483 -1.1460 0.6776 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4100 1.2778 0.1726 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0942 -0.4465 -1.7179 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8853 -0.9689 -0.5720 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9103 0.8827 0.9798 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9511 -1.6573 0.1902 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7450 1.6270 -0.0313 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2902 -1.5241 1.9396 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5178 2.2112 0.7002 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1632 -1.3380 -0.1524 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1883 0.5136 1.3994 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8147 -0.5967 0.8333 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6959 -2.5468 0.9649 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1878 2.9095 0.2923 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0347 -2.4137 2.7142 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9607 3.4936 1.0241 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2376 -2.9249 2.2269 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2957 3.8428 0.8199 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7073 -2.1658 -3.4762 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1851 1.3644 1.4514 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9121 -0.3700 1.2684 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2581 -1.4064 -1.2445 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8281 -0.2770 -2.4892 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8352 0.8209 1.2430 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3541 1.9262 -0.0209 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7381 0.9900 -2.3707 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4329 -0.7271 -2.6286 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6147 1.2957 -1.1788 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6544 -0.2577 -1.9800 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1571 -1.4404 0.0976 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0873 -0.0050 1.0573 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1236 2.2161 -1.2339 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4282 -1.5741 -1.3468 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4474 1.7585 1.4255 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3388 -1.3849 -0.7869 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4621 0.9366 -0.4617 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3719 -1.1330 2.3640 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4719 2.0076 0.8872 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6408 -2.2040 -0.6037 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6855 1.1023 2.1661 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4225 -2.3994 -1.3949 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6327 -2.9447 0.5860 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2259 3.1835 0.1284 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6810 -2.7046 3.6990 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2668 4.2211 1.4355 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8180 -3.6164 2.8306 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6402 4.8418 1.0709 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4256 -1.3450 -4.1407 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.0022 -2.9933 -3.5820 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.7172 -2.5047 -3.7200 H 1 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
2 6 1 0 0 0 0
2 46 1 0 0 0 0
3 17 2 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
5 17 1 0 0 0 0
5 33 1 0 0 0 0
5 55 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 14 1 0 0 0 0
7 9 1 0 0 0 0
7 34 1 0 0 0 0
7 35 1 0 0 0 0
8 10 1 0 0 0 0
8 36 1 0 0 0 0
8 37 1 0 0 0 0
9 38 1 0 0 0 0
9 39 1 0 0 0 0
10 40 1 0 0 0 0
10 41 1 0 0 0 0
11 12 1 0 0 0 0
11 42 1 0 0 0 0
11 43 1 0 0 0 0
12 13 1 0 0 0 0
12 44 1 0 0 0 0
12 45 1 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
13 17 1 0 0 0 0
14 18 2 0 0 0 0
14 19 1 0 0 0 0
15 20 2 0 0 0 0
15 22 1 0 0 0 0
16 21 2 0 0 0 0
16 23 1 0 0 0 0
18 24 1 0 0 0 0
18 47 1 0 0 0 0
19 25 2 0 0 0 0
19 48 1 0 0 0 0
20 27 1 0 0 0 0
20 49 1 0 0 0 0
21 28 1 0 0 0 0
21 50 1 0 0 0 0
22 29 2 0 0 0 0
22 51 1 0 0 0 0
23 30 2 0 0 0 0
23 52 1 0 0 0 0
24 26 2 0 0 0 0
24 53 1 0 0 0 0
25 26 1 0 0 0 0
25 54 1 0 0 0 0
27 31 2 0 0 0 0
27 56 1 0 0 0 0
28 32 2 0 0 0 0
28 57 1 0 0 0 0
29 31 1 0 0 0 0
29 58 1 0 0 0 0
30 32 1 0 0 0 0
30 59 1 0 0 0 0
31 60 1 0 0 0 0
32 61 1 0 0 0 0
33 62 1 0 0 0 0
33 63 1 0 0 0 0
33 64 1 0 0 0 0
M ISO 3 62 2 63 2 64 2
4. 国际命名与标识
4.1 IUPAC Name
4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenyl-N-(trideuteriomethyl)butanamide
4.2 InChl
InChI=1S/C28H31ClN2O2/c1-30-26(32)28(23-8-4-2-5-9-23,24-10-6-3-7-11-24)18-21-31-19-16-27(33,17-20-31)22-12-14-25(29)15-13-22/h2-15,33H,16-21H2,1H3,(H,30,32)/i1D3
4.3 InChlKey
ZMOPTLXEYOVARP-FIBGUPNXSA-N
4.4 Canonical SMILES
CNC(=O)C(CCN1CCC(CC1)(C2=CC=C(C=C2)Cl)O)(C3=CC=CC=C3)C4=CC=CC=C4
4.5 lsomeric SMILES
[2H]C([2H])([2H])NC(=O)C(CCN1CCC(CC1)(C2=CC=C(C=C2)Cl)O)(C3=CC=CC=C3)C4=CC=CC=C4
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
